Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 356EF349VI
EPA CompTox DTXSID70202655

Structure

InChI Key LNNXFUZKZLXPOF-UHFFFAOYSA-N
Smiles CC(C)CO[N+](=O)[O-]
InChI
InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9N1O3
Molecular Weight 119.06
AlogP 0.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 52.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 543-29-3
NORMAN SUSDAT
FDA SRS 356EF349VI
PubChem 10974
ChemSpider 10509.0